1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol

C38H32N6O — CID 90401096

IUPAC1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol
SMILESCn1cc(-c2ccc3c(c2)c(-c2ccnc(N4CC(O)C4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C38H32N6O/c1-42-24-29(23-40-42)27-17-18-35-34(21-27)37(28-19-20-39-36(22-28)43-25-33(45)26-43)41-44(35)38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-24,33,45H,25-26H2,1H3
InChIKeyDLYSPGVRAAYLNZ-UHFFFAOYSA-N
MW588.72 g/mol
LogP6.52
Rot. Bonds7

About 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol

1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol (PubChem CID 90401096) has the molecular formula C38H32N6O and a molecular weight of 588.72 g/mol. Its IUPAC name is 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol
PubChem CID90401096
Molecular FormulaC38H32N6O
Molecular Weight588.72 g/mol
Exact Mass588.26
IUPAC Name1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol
SMILESCn1cc(-c2ccc3c(c2)c(-c2ccnc(N4CC(O)C4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C38H32N6O/c1-42-24-29(23-40-42)27-17-18-35-34(21-27)37(28-19-20-39-36(22-28)43-25-33(45)26-43)41-44(35)38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-24,33,45H,25-26H2,1H3
InChIKeyDLYSPGVRAAYLNZ-UHFFFAOYSA-N
XLogP6.52
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol?
The IUPAC name of 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol (CID 90401096) is 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol?
The canonical SMILES for 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol is Cn1cc(-c2ccc3c(c2)c(-c2ccnc(N4CC(O)C4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol?
The InChIKey is DLYSPGVRAAYLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O/c1-42-24-29(23-40-42)27-17-18-35-34(21-27)37(28-19-20-39-36(22-28)43-25-33(45)26-43)41-44(35)38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-24,33,45H,25-26H2,1H3.
What are the key properties of 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol?
1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol has a molecular weight of 588.72 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]azetidin-3-ol is sourced from PubChem (CID 90401096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).